N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide

C33H40FN3O3 — CID 68515234

About N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide

N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide (PubChem CID 68515234) has the molecular formula C33H40FN3O3 and a molecular weight of 545.70 g/mol. Its IUPAC name is N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
• PubChem CID: 68515234
• Molecular Formula: C33H40FN3O3
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.31
• IUPAC Name: N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
• SMILES: CNCc1ccc(C(=O)N2CCC[C@@H](C(O)(CCCNC(C)=O)c3cccc(F)c3-c3cccc(C)c3)C2)cc1
• InChI: InChI=1S/C33H40FN3O3/c1-23-8-4-9-27(20-23)31-29(11-5-12-30(31)34)33(40,17-7-18-36-24(2)38)28-10-6-19-37(22-28)32(39)26-15-13-25(14-16-26)21-35-3/h4-5,8-9,11-16,20,28,35,40H,6-7,10,17-19,21-22H2,1-3H3,(H,36,38)/t28-,33?/m1/s1
• InChIKey: UBAWGSOGMDBFLE-TUDONDPESA-N
• XLogP: 5.18
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide?

The IUPAC name of N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide (CID 68515234) is N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide.

What is the SMILES notation for N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide?

The canonical SMILES for N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide is CNCc1ccc(C(=O)N2CCC[C@@H](C(O)(CCCNC(C)=O)c3cccc(F)c3-c3cccc(C)c3)C2)cc1.

What is the InChIKey of N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide?

The InChIKey is UBAWGSOGMDBFLE-TUDONDPESA-N. The full InChI is InChI=1S/C33H40FN3O3/c1-23-8-4-9-27(20-23)31-29(11-5-12-30(31)34)33(40,17-7-18-36-24(2)38)28-10-6-19-37(22-28)32(39)26-15-13-25(14-16-26)21-35-3/h4-5,8-9,11-16,20,28,35,40H,6-7,10,17-19,21-22H2,1-3H3,(H,36,38)/t28-,33?/m1/s1.

What are the key properties of N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide?

N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide has a molecular weight of 545.70 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide is sourced from PubChem (CID 68515234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).